[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C27H32F3N5O3S — CID 170537521

About [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 170537521) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 170537521
• Molecular Formula: C27H32F3N5O3S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.22
• IUPAC Name: [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• SMILES: [H]/N=c1\occ(C)n1Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H32F3N5O3S/c1-16-14-37-23(32)35(16)13-17-8-6-11-20(31)21(17)33-24(39)34-26(5,15-38-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-12,14,32H,13,15,31H2,1-5H3,(H2,33,34,39)/b32-23-
• InChIKey: HSUXKCVODROVDX-SJIPCVTESA-N
• XLogP: 5.31
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 170537521) is [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is [H]/N=c1\occ(C)n1Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The InChIKey is HSUXKCVODROVDX-SJIPCVTESA-N. The full InChI is InChI=1S/C27H32F3N5O3S/c1-16-14-37-23(32)35(16)13-17-8-6-11-20(31)21(17)33-24(39)34-26(5,15-38-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-12,14,32H,13,15,31H2,1-5H3,(H2,33,34,39)/b32-23-.

What are the key properties of [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 563.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).